MX Agents

Crystallography tools for people and agents.

Space-group and symmetry agents

Install them on your own machine and use them in a local workflow. They answer a space-group question from the operators: the group and its setting, reflection conditions, sites, subgroups, and ITA plates, and a comparison of a unit cell with cells deposited in the PDB.

pip install "agentsg[mcp,db,plot] @ git+https://github.com/phzwart/agentsg.git"
python -m agentsg.serve.mcp_app --db pdb_cells.duckdb

Point an MCP client at http://127.0.0.1:9877/mcp. The same tools are an HTTP API with python -m agentsg.serve on http://127.0.0.1:8765. GET /skill.md is the playbook. The cell file is the Zenodo snapshot.

Unit-cell embedding

A map of deposited unit cells. Explore the shape of cell space, select a region, and colour the selection by UniProt accession or deposition group.

• cell-embed — the explorer.

Peter Zwart, LBNL